Information card for entry 1542802

Structure parameters

• Formula: C31 H26 N2 O9
• Calculated formula: C31 H26 N2 O9
• SMILES: c12cc(cc(c1C(=O)C(=C(c1cc(c(cc1)O)O)O2)O)O)O.C1COCCO1.c12ccccc1nc1ccccc1n2
• Title of publication: Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids
• Authors of publication: Dubey, Ritesh; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 402 - 408
• a: 8.1859 ± 0.0013 Å
• b: 12.787 ± 0.002 Å
• c: 13.173 ± 0.002 Å
• α: 83.634 ± 0.006°
• β: 83.848 ± 0.006°
• γ: 73.246 ± 0.005°
• Cell volume: 1308.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No